Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:37 UTC
Update Date2023-02-21 17:20:38 UTC
HMDB IDHMDB0031486
Secondary Accession Numbers
  • HMDB31486
Metabolite Identification
Common Name3-Hepten-2-one
Description3-Hepten-2-one belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. Thus, 3-hepten-2-one is considered to be an oxygenated hydrocarbon. 3-Hepten-2-one is a caraway, grassy, and green tasting compound. Based on a literature review very few articles have been published on 3-Hepten-2-one.
Structure
Data?1677000038
Synonyms
ValueSource
(3E)-3-Hepten-2-oneHMDB
(e)-3-Hepten-2-oneHMDB
ButylideneacetoneHMDB
FEMA 3400HMDB
Hept-3-en-2-oneHMDB
Methyl pentenyl ketoneHMDB
3-Hepten-2-one, trans-isomerMeSH, HMDB
trans-3-Hepten-2-oneMeSH, HMDB
Chemical FormulaC7H12O
Average Molecular Weight112.1696
Monoisotopic Molecular Weight112.088815006
IUPAC Name(3E)-hept-3-en-2-one
Traditional Name(3E)-hept-3-en-2-one
CAS Registry Number1119-44-4
SMILES
CCC\C=C\C(C)=O
InChI Identifier
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+
InChI KeyJHHZQADGLDKIPM-AATRIKPKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentEnones
Alternative Parents
Substituents
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point63.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.670 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.93 g/LALOGPS
logP1.86ALOGPS
logP2.14ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)19.85ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.72 m³·mol⁻¹ChemAxon
Polarizability13.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+130.99830932474
DeepCCS[M-H]-128.72130932474
DeepCCS[M-2H]-164.89330932474
DeepCCS[M+Na]+139.45230932474
AllCCS[M+H]+126.932859911
AllCCS[M+H-H2O]+122.532859911
AllCCS[M+NH4]+131.032859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-130.532859911
AllCCS[M+Na-2H]-133.732859911
AllCCS[M+HCOO]-137.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hepten-2-oneCCC\C=C\C(C)=O1242.1Standard polar33892256
3-Hepten-2-oneCCC\C=C\C(C)=O902.9Standard non polar33892256
3-Hepten-2-oneCCC\C=C\C(C)=O920.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hepten-2-one,1TMS,isomer #1C=C(/C=C/CCC)O[Si](C)(C)C1090.0Semi standard non polar33892256
3-Hepten-2-one,1TMS,isomer #1C=C(/C=C/CCC)O[Si](C)(C)C1093.4Standard non polar33892256
3-Hepten-2-one,1TBDMS,isomer #1C=C(/C=C/CCC)O[Si](C)(C)C(C)(C)C1313.0Semi standard non polar33892256
3-Hepten-2-one,1TBDMS,isomer #1C=C(/C=C/CCC)O[Si](C)(C)C(C)(C)C1308.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hepten-2-one GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-f68a5c612a29937793df2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hepten-2-one GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hepten-2-one 10V, Positive-QTOFsplash10-03dj-9700000000-eaa66c0088633cdf370b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hepten-2-one 20V, Positive-QTOFsplash10-01ot-9200000000-b2ca0e7ffb8bf51fbe812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hepten-2-one 40V, Positive-QTOFsplash10-0k96-9000000000-fb239fe45d633a62acfc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hepten-2-one 10V, Negative-QTOFsplash10-03di-2900000000-0d1ff575cfb87c69ac542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hepten-2-one 20V, Negative-QTOFsplash10-03di-7900000000-a4f72b5d8793807e4bc62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hepten-2-one 40V, Negative-QTOFsplash10-00kg-9000000000-2b2a83e2cb3643ec6a1b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hepten-2-one 10V, Positive-QTOFsplash10-0aos-9000000000-1800832f29712cdd1f812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hepten-2-one 20V, Positive-QTOFsplash10-0ldi-9000000000-fc0a755be1d231ddc0a32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hepten-2-one 40V, Positive-QTOFsplash10-00kf-9000000000-b4343a0ba2fe402569902021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hepten-2-one 10V, Negative-QTOFsplash10-03di-3900000000-276e045070f470b7791f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hepten-2-one 20V, Negative-QTOFsplash10-052f-9100000000-d9a62dd6494b801eee6a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hepten-2-one 40V, Negative-QTOFsplash10-0j4i-9000000000-fc629b0c86548e7c40e72021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008064
KNApSAcK IDC00056470
Chemspider ID4516727
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5364578
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008511
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .